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| SMILES: | O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCN1CCC(CC1)C)c1cccnc1 |
| InChI: | InChI=1/C27H36N4O4/c1-18-8-13-31(14-9-18)12-6-11-29-26(32)24-20-15-22(34-3)23(35-4)16-21(20)27(33)30(2)25(24)19-7-5-10-28-17-19/h5,7,10,15-18,24-25H,6,8-9,11-14H2,1-4H3,(H,29,32)/t24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=119.677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.609 g/mol | logS: -3.63557 | SlogP: 3.343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109361 | Sterimol/B1: 4.18017 | Sterimol/B2: 5.42538 | Sterimol/B3: 6.02921 | |||
| Sterimol/B4: 6.10323 | Sterimol/L: 20.403 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.904 | Positive charged surface: 661.272 | Negative charged surface: 145.631 | Volume: 474.25 | |||
| Hydrophobic surface: 699.589 | Hydrophilic surface: 107.315 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
